Same Function Returns Standard and Non-Standard InChIKeys

Hello all,

I am using the Jchem Library to generate InChIs and InChiKeys for compouns that I then store, along with other properties.I use the MolExporter function. e.g.  MolExporter.exportToFormat(molecule, format), where format is "inchi" or "inchikey". In some cases, it generates standard InChI/InChIKey, and non-standard ones in other cases. E.g.:

S(C(=S)N(C)C)C(=S)N(C)C InChIKey=REQPQFUJGGOFQL-UHFFFAOYSA-N

Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2ccnc2)ccc(Cl)c1 InChIKey=BYBLEWFAAKGYCD-UHFFFAOYNA-N

FCCCCCCN InChIKey=AUEOTIKUFDLLHS-UHFFFAOYSA-N

NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1 InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N

[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=C(C=NN2C(NC(C)C)=C1)C#N InChIKey=FOESVLPZMGVWBM-JOCQHMNTNA-N

However, for interoperability, I need only standard InChIs/InChIKeys. I am not sure what is the reason for this differences. Could you explain it to me? What option/syntax should I use if I only want standard InChIs/InChIKeys?

Thank you.

Best.

MrYan

Hi,

 

We use jni-inchi code to generate InChi/InChiKey. See more information here.

Could you please mark which one of your example is standard and which is non-standard InChiKey?

Hi Volfi,

Sorry for the silence Standard InChIKeys are the ones ending with "SA-N". Right now, I used the option "inchi:SAbs" to generate them. So I do not have that problem anymore.

Regards,

MrYan